/GSH GSH-H_tt_317_OptFreq

Title:	/GSH GSH-H_tt_317_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302172
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_317_OptFreq
N	-2.417447	1.272123	-2.437883
H	-2.328463	2.262035	-2.292385
C	-3.139850	0.810809	-3.598946
H	-3.782232	-0.032105	-3.333960
C	-2.241910	0.337746	-4.732828
O	-1.061511	0.087440	-4.654254
C	-1.747177	0.416555	-1.651820
C	-0.958776	0.991193	-0.454512
O	-1.767022	-0.795454	-1.857281
N	-0.030888	-0.057725	-0.070555
H	-1.689201	1.123359	0.353435
C	-0.340345	2.360425	-0.728751
H	-0.470276	-0.962320	-0.056724
H	-1.139794	3.102736	-0.746282
H	0.324022	2.631920	0.084862
O	-2.947000	0.207321	-5.850666
H	-2.369817	-0.117372	-6.555606
H	-3.781540	1.608353	-3.969853
S	0.578396	2.483192	-2.290808
H	1.789944	2.595513	-1.738328
C	1.333848	-0.058802	-0.037328
O	2.037286	0.928290	0.017769
C	1.933605	-1.450878	-0.192617
H	2.643638	-1.622299	0.616203
H	1.167946	-2.227916	-0.124435
C	2.692314	-1.533222	-1.528592
H	2.950359	-2.574027	-1.743680
H	3.628283	-0.981665	-1.439692
C	1.979546	-0.903393	-2.730086
H	1.776746	0.150468	-2.535756
N	0.649603	-1.520265	-3.043565
H	0.744563	-2.491420	-3.334517
H	-0.017813	-1.450664	-2.261535
C	2.889118	-0.967509	-3.948435
O	3.914734	-0.363571	-4.022835
O	2.412927	-1.799059	-4.897196
H	3.042127	-1.811471	-5.632347
H	0.176469	-0.999428	-3.799389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.443172
N1	C7	1.341325
N1	H2	1.004497
C3	C5	1.521766
C3	H4	1.092418
C3	H18	1.088767
C5	O16	1.328053
C5	O6	1.209202
C7	C8	1.544452
C7	O9	1.229461
C8	C12	1.527239
C8	N10	1.452112
C8	H11	1.097163
N10	C21	1.365141
N10	H13	1.005756
C12	S19	1.816364
C12	H14	1.091078
C12	H15	1.084924
O16	H17	0.967216
S19	H20	1.336300
C21	C23	1.523712
C21	O22	1.213347
C23	C26	1.538587
C23	H25	1.093010
C23	H24	1.089827
C26	C29	1.532420
C26	H27	1.093675
C26	H28	1.090026
C29	C34	1.521777
C29	N31	1.499183
C29	H30	1.090649
N31	H38	1.032665
N31	H33	1.030466
N31	H32	1.018240
C34	O36	1.348473
C34	O35	1.192545
O36	H37	0.967726

Total SCF energy

	Value	Units
Total Energy	-1406.23764798	Eh
Nuclear Repulsion	1951.97541279	Eh
Electronic Energy	-3358.21306077	Eh
One Electron Energy	-5787.30651976	Eh
Two Electron Energy	2429.09345900	Eh
Potential Energy	-2806.92594766	Eh
Kinetic Energy	1400.68829968	Eh
Virial Ratio	2.00396187
Dispersion correction	-0.084992978	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13546	-0.55529	-1.69075
y	-4.30387	2.68571	-1.61816
z	5.71903	-6.50225	-0.78322
μ [Debye]			6.27290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23764798	Eh
Final Single Point Energy	-1406.32833271
Nuclear Repulsion	1951.97541279	Eh
Zero point vibrational energy	0.3112737	Eh
Dispersion correction	-0.084992978	Eh


Total enthalpy	-1405.99218606	Eh
Final Gibbs free energy	-1406.05728394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License